! wb97x-d3
! def2-TZVPP
! def2/J RIJCOSX GRIDX6 NOFINALGRIDX
! grid4 nofinalgrid
! scfconv7
! smallprint printgap noloewdin
! NOSOSCF
%MaxCore 8000
%output
       print[P_BondOrder_M] 1
       print[P_Mayer] 1
       print[P_basis] 2
end
%pal
    nprocs 8
end
%cpcm
    smd    true
    smdsolvent "1-OCTANOL"
end
*xyz 0 1
O    2.6180474939   0.5678819093   0.9482125747
O    0.4482389072   1.6137120502  -0.6657432368
O    3.5535151953   1.2828306237  -0.9478415140
N    0.6176908320  -0.6182546325  -0.5174837869
C    1.9752187436  -0.5215676489  -1.0548649342
C   -0.0428030945  -1.8827155608  -0.4736083358
C   -0.5854176545  -2.3916183987  -1.6619757262
C   -0.1277387980  -2.5910959758   0.7272531893
C   -0.0719301257   0.5454509625  -0.3903518687
C   -1.4988141987   0.4572504599   0.1154762792
C    2.7425078671  -1.8322228359  -0.9253222101
C    2.7760059261   0.5714205830  -0.3630753313
C   -1.2193698619  -3.6274156255  -1.6280317523
C   -0.7712942135  -3.8277226665   0.7199227049
C   -2.0087981410   1.8001911875   0.5479432584
C   -0.4696539166  -1.6476732033  -2.9592573920
C    0.4218216939  -2.0668482563   2.0200997218
C   -1.3112718382  -4.3433942010  -0.4439548593
C   -1.6451831180   2.3180233133   1.7883159226
C   -2.8300615084   2.5573986658  -0.2790285462
C   -2.0940508893   3.5656628261   2.1943024731
C   -3.2839823236   3.8068055879   0.1243884799
C   -2.9160530251   4.3150267893   1.3617992758
C    3.3028139765   1.5733196501   1.6929904556
H    1.9408011472  -0.2394766965  -2.1115639188
H   -1.5649048399  -0.2582241851   0.9374727459
H   -2.1253902661   0.0469633151  -0.6824716561
H    3.7630488428  -1.6892395181  -1.2808048758
H    2.7887269553  -2.1822326417   0.1056885826
H    2.2991155263  -2.6176881461  -1.5353304469
H   -1.6463504230  -4.0316662888  -2.5377777071
H   -0.8476932948  -4.3891410127   1.6436403277
H   -0.6200193267  -0.5730332895  -2.8543758126
H    0.5144257531  -1.7903315121  -3.4132222345
H   -1.2041369446  -2.0084900195  -3.6782181608
H    1.0017455247  -1.1566410811   1.8976711066
H   -0.3852021286  -1.8543657902   2.7248888329
H    1.0645546454  -2.8094662215   2.4952516312
H   -1.8075338910  -5.3053546539  -0.4310969464
H   -1.0054317750   1.7406596415   2.4463334489
H   -3.1214821938   2.1687477746  -1.2477514471
H   -1.8021222767   3.9541784809   3.1616537010
H   -3.9250148308   4.3829554535  -0.5306209838
H   -3.2686415564   5.2884933008   1.6775883541
H    3.0796140162   1.3766512249   2.7379476778
H    2.9416332953   2.5685118207   1.4314114415
H    4.3811783381   1.5281586368   1.5416419624
*